CID 53419680

Methyl 4-chloro-3-formylbenzoate

Structural Information

Molecular Formula
C9H7ClO3
SMILES
COC(=O)C1=CC(=C(C=C1)Cl)C=O
InChI
InChI=1S/C9H7ClO3/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-5H,1H3
InChIKey
SCKJKFNMDKHELA-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-formylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

198.00838 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 134.9
[M+Na]+ 220.99760 145.4
[M-H]- 197.00110 139.3
[M+NH4]+ 216.04220 155.6
[M+K]+ 236.97154 142.4
[M+H-H2O]+ 181.00564 130.6
[M+HCOO]- 243.00658 155.2
[M+CH3COO]- 257.02223 181.9
[M+Na-2H]- 218.98305 140.3
[M]+ 198.00783 139.9
[M]- 198.00893 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe